IngredientID 18740

Ethyl stearate

C19H38O2

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Herb: 12Ingredient: 1Target: 1Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 18740
Core Entity Id: 24008
Source Entity Count: 1
Preferred Name: Ethyl stearate
Name En
Pubchem Id: 8122
Smiles Canonical: C(OC([H])([H])[H])(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C( [H])([H])[H]
Molecular Formula: C19H38O2
Molecular Weight: 298.5110
Inchikey: HPEUJPJOZXNMSJ-UHFFFAOYSA-N
Inchi: InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3
Isomeric Smiles: CCCCCCCCCCCCCCCCCC(=O)OC
Cas Id
Ob Score: 16.8030
Mol Logp: 6.4209
Num H Donors: 0
Num H Acceptors: 2
Num Rotatable Bonds: 16
Drug Likeness: 0.2180
Polar Surface Area: 26.0000
Molecular Volume: 240.0000
Alogp: 8.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Methyl Stearate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Stearic Acid Methyl Ester

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ethyl Stearate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ethyl stearate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ethyl stearate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ethyloctadecanoate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ethyloctadecanoate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ethyloctadecanoate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Methyl Octadecanoate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Methyl Stearate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Methyl octadecanoate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Methyl stearate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Methyl stearate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Stearic Acid Methyl Ester

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Stearic acid methyl ester

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Stearic acid methyl ester

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

ethyloctadecanoate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

methyl stearate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

octadecanoic acid,methyl ester

Role

preferred

Source

TCMBank

Preferred

Yes

Name

川芎

Role

TCM_name

Source

TCMBank

Preferred

Name

木贼麻黄;党参;辽东楤木;羌活

Role

TCM_name

Source

TCMBank

Preferred

Name

白扁豆

Role

TCM_name

Source

TCMBank

Preferred

Name

CHUAN XIONG

Role

TCM_name2

Source

TCMBank

Preferred

Name

MU ZEI MA HUANG;DANG SHEN;LIAO DONG CONG MU;QIANG HUO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chuanxiong (WaIIich Ligusticum)

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Dolichos lablab

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Mongolian Ephedra;Pilose Asiabell;Liaodong Aralia;Incised Notopterygium

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1-(octadecanoyloxy)ethyl

Role

alias

Source

SymMap_v2

Preferred

Name

111-61-5

Role

alias

Source

HERB_v2

Preferred

Name

111-61-5

Role

alias

Source

itcmdb_public

Preferred

Name

111-61-5

Role

alias

Source

SymMap_v2

Preferred

Name

112-61-8

Role

alias

Source

itcmdb_public

Preferred

Name

112-61-8

Role

alias

Source

HERB_v2

Preferred

Name

116108-10-2

Role

alias

Source

SymMap_v2

Preferred

Name

4-02-00-01218 (Beilstein Handbook Reference)

Role

alias

Source

SymMap_v2

Preferred

Name

AC1L1QBB

Role

alias

Source

SymMap_v2

Preferred

Name

ACMC-1C2UL

Role

alias

Source

SymMap_v2

Preferred

Name

AI3-01781

Role

alias

Source

SymMap_v2

Preferred

Name

AK114522

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS004910332

Role

alias

Source

SymMap_v2

Preferred

Name

AN-22670

Role

alias

Source

SymMap_v2

Preferred

Name

ANW-16299

Role

alias

Source

SymMap_v2

Preferred

Name

AX8129516

Role

alias

Source

SymMap_v2

Preferred

Name

BRN 1788183

Role

alias

Source

SymMap_v2

Preferred

Name

C-19333

Role

alias

Source

SymMap_v2

Preferred

Name

C20H40O2

Role

alias

Source

SymMap_v2

Preferred

Name

C64RTC734W

Role

alias

Source

SymMap_v2

Preferred

Name

CC-28226

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:84936

Role

alias

Source

SymMap_v2

Preferred

Name

CTK3J4343

Role

alias

Source

SymMap_v2

Preferred

Name

DTXSID5059406

Role

alias

Source

SymMap_v2

Preferred

Name

Dicyclohexylammonium sulfate

Role

alias

Source

SymMap_v2

Preferred

Name

Dicyclohexylammonium sulfate

Role

alias

Source

HERB_v2

Preferred

Name

Dicyclohexylammonium sulfate

Role

alias

Source

itcmdb_public

Preferred

Name

Dicyclohexylammonium sulphate

Role

alias

Source

SymMap_v2

Preferred

Name

E(R) degrees EEaOOo yen

Role

alias

Source

SymMap_v2

Preferred

Name

EINECS 203-887-4

Role

alias

Source

SymMap_v2

Preferred

Name

ETHYL STEARATE

Role

alias

Source

itcmdb_public

Preferred

Name

ETHYL STEARATE

Role

alias

Source

HERB_v2

Preferred

Name

ETHYL STEARATE

Role

alias

Source

SymMap_v2

Preferred

Name

Ethyl n-octadecanoate

Role

alias

Source

itcmdb_public

Preferred

Name

Ethyl n-octadecanoate

Role

alias

Source

HERB_v2

Preferred

Name

Ethyl n-octadecanoate

Role

alias

Source

SymMap_v2

Preferred

Name

Ethyl ocatadecanoate

Role

alias

Source

SymMap_v2

Preferred

Name

Ethyl octadecanoate

Role

alias

Source

SymMap_v2

Preferred

Name

Ethyl octadecanoate

Role

alias

Source

itcmdb_public

Preferred

Name

Ethyl octadecanoate

Role

alias

Source

HERB_v2

Preferred

Name

Ethyl octadecanoate (ethyl stearate)

Role

alias

Source

SymMap_v2

Preferred

Name

Ethyl stearate, >=97%

Role

alias

Source

SymMap_v2

Preferred

Name

Ethyl stearate, >=99% (capillary GC)

Role

alias

Source

SymMap_v2

Preferred

Name

Ethyl stearate, United States Pharmacopeia (USP) Reference Standard

Role

alias

Source

SymMap_v2

Preferred

Name

Ethyl stearate, Vetec(TM) reagent grade, 97%

Role

alias

Source

SymMap_v2

Preferred

Name

Ethyl stearate, analytical standard

Role

alias

Source

SymMap_v2

Preferred

Name

FEMA 3490

Role

alias

Source

SymMap_v2

Preferred

Name

FEMA No. 3490

Role

alias

Source

HERB_v2

Preferred

Name

FEMA No. 3490

Role

alias

Source

itcmdb_public

Preferred

Name

FEMA No. 3490

Role

alias

Source

SymMap_v2

Preferred

Name

FT-0668391

Role

alias

Source

SymMap_v2

Preferred

Name

HMS3650O05

Role

alias

Source

SymMap_v2

Preferred

Name

I14-13854

Role

alias

Source

SymMap_v2

Preferred

Name

J-002604

Role

alias

Source

SymMap_v2

Preferred

Name

KB-201100

Role

alias

Source

SymMap_v2

Preferred

Name

KSC494G4H

Role

alias

Source

SymMap_v2

Preferred

Name

Kemester 9018

Role

alias

Source

itcmdb_public

Preferred

Name

Kemester 9018

Role

alias

Source

HERB_v2

Preferred

Name

Kemester 9718

Role

alias

Source

itcmdb_public

Preferred

Name

Kemester 9718

Role

alias

Source

HERB_v2

Preferred

Name

LMFA07010883

Role

alias

Source

SymMap_v2

Preferred

Name

LS-2743

Role

alias

Source

SymMap_v2

Preferred

Name

MCULE-3414589628

Role

alias

Source

SymMap_v2

Preferred

Name

METHYL STEARATE

Role

alias

Source

itcmdb_public

Preferred

Name

METHYL STEARATE

Role

alias

Source

HERB_v2

Preferred

Name

MFCD00009006

Role

alias

Source

SymMap_v2

Preferred

Name

MVLVMROFTAUDAG-UHFFFAOYSA-N

Role

alias

Source

SymMap_v2

Preferred

Name

Metholene 2218

Role

alias

Source

itcmdb_public

Preferred

Name

Metholene 2218

Role

alias

Source

HERB_v2

Preferred

Name

Methyl n-octadecanoate

Role

alias

Source

HERB_v2

Preferred

Name

Methyl n-octadecanoate

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl octadecanoate

Role

alias

Source

HERB_v2

Preferred

Name

Methyl octadecanoate

Role

alias

Source

itcmdb_public

Preferred

Name

MolPort-001-783-297

Role

alias

Source

SymMap_v2

Preferred

Name

NSC 8919

Role

alias

Source

HERB_v2

Preferred

Name

NSC 8919

Role

alias

Source

SymMap_v2

Preferred

Name

NSC 8919

Role

alias

Source

itcmdb_public

Preferred

Name

Octacecanoic acid, ethy ester

Role

alias

Source

SymMap_v2

Preferred

Name

Octadecanoic acid, ethyl ester

Role

alias

Source

HERB_v2

Preferred

Name

Octadecanoic acid, ethyl ester

Role

alias

Source

SymMap_v2

Preferred

Name

Octadecanoic acid, ethyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

Octadecanoic acid, methyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

Octadecanoic acid, methyl ester

Role

alias

Source

HERB_v2

Preferred

Name

QSPL 077

Role

alias

Source

SymMap_v2

Preferred

Name

QSPL 080

Role

alias

Source

SymMap_v2

Preferred

Name

QSPL 085

Role

alias

Source

SymMap_v2

Preferred

Name

QSPL 088

Role

alias

Source

SymMap_v2

Preferred

Name

QSPL 132

Role

alias

Source

SymMap_v2

Preferred

Name

RTR-002287

Role

alias

Source

SymMap_v2

Preferred

Name

Radia 7185

Role

alias

Source

SymMap_v2

Preferred

Name

S0079

Role

alias

Source

SymMap_v2

Preferred

Name

S0365

Role

alias

Source

SymMap_v2

Preferred

Name

SBB061283

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL24287

Role

alias

Source

SymMap_v2

Preferred

Name

SR-01000946815

Role

alias

Source

SymMap_v2

Preferred

Name

SR-01000946815-1

Role

alias

Source

SymMap_v2

Preferred

Name

ST24030696

Role

alias

Source

SymMap_v2

Preferred

Name

ST51047314

Role

alias

Source

SymMap_v2

Preferred

Name

Stearic acid ethyl

Role

alias

Source

SymMap_v2

Preferred

Name

Stearic acid ethyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

Stearic acid ethyl ester

Role

alias

Source

SymMap_v2

Preferred

Name

Stearic acid ethyl ester

Role

alias

Source

HERB_v2

Preferred

Name

Stearic acid methyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

Stearic acid methyl ester

Role

alias

Source

HERB_v2

Preferred

Name

TR-002287

Role

alias

Source

SymMap_v2

Preferred

Name

TRA0073166

Role

alias

Source

SymMap_v2

Preferred

Name

U168

Role

alias

Source

SymMap_v2

Preferred

Name

UNII-C64RTC734W

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC64858945

Role

alias

Source

SymMap_v2

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.补气药(15-15)

Role

level2_name

Source

TCMBank

Preferred

Name

qi-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Methyl StearateStearic Acid Methyl EsterEthyloctadecanoateMethyl Octadecanoateoctadecanoic acid,methyl ester川芎木贼麻黄;党参;辽东楤木;羌活白扁豆CHUAN XIONGMU ZEI MA HUANG;DANG SHEN;LIAO DONG CONG MU;QIANG HUOChuanxiong (WaIIich Ligusticum)Dolichos lablabMongolian Ephedra;Pilose Asiabell;Liaodong Aralia;Incised Notopterygium1-(octadecanoyloxy)ethyl111-61-5112-61-8116108-10-24-02-00-01218 (Beilstein Handbook Reference)AC1L1QBBACMC-1C2ULAI3-01781AK114522AKOS004910332AN-22670ANW-16299AX8129516BRN 1788183C-19333C20H40O2C64RTC734WCC-28226CHEBI:84936CTK3J4343DTXSID5059406Dicyclohexylammonium sulfateDicyclohexylammonium sulphateE(R) degrees EEaOOo yenEINECS 203-887-4Ethyl n-octadecanoateEthyl ocatadecanoateEthyl octadecanoateEthyl octadecanoate (ethyl stearate)Ethyl stearate, >=97%Ethyl stearate, >=99% (capillary GC)Ethyl stearate, United States Pharmacopeia (USP) Reference StandardEthyl stearate, Vetec(TM) reagent grade, 97%Ethyl stearate, analytical standardFEMA 3490FEMA No. 3490FT-0668391HMS3650O05I14-13854J-002604KB-201100KSC494G4HKemester 9018Kemester 9718LMFA07010883LS-2743MCULE-3414589628MFCD00009006MVLVMROFTAUDAG-UHFFFAOYSA-NMetholene 2218Methyl n-octadecanoateMolPort-001-783-297NSC 8919Octacecanoic acid, ethy esterOctadecanoic acid, ethyl esterOctadecanoic acid, methyl esterQSPL 077QSPL 080QSPL 085QSPL 088QSPL 132RTR-002287Radia 7185S0079S0365SBB061283SCHEMBL24287SR-01000946815SR-01000946815-1ST24030696ST51047314Stearic acid ethylStearic acid ethyl esterTR-002287TRA0073166U168UNII-C64RTC734WZINC6485894513.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

111-61-5112-61-8

Herb

HBIN025959HBIN025987HBIN035338HBIN035423HBIN037757HBIN037758HBIN044732HBIN044733

Npass

NPC101219NPC185189NPC63899NPC68430

Tcmid

14621235572492332802329343538340396404027466

Tcmsp

MOL001498MOL001817

Sym Map

SMIT00351SMIT02562SMIT03903SMIT15336SMIT16686SMIT26909

Tcm Id

21634476

Pub Chem

81228201

Tcmbank

TCMBANKIN044974TCMBANKIN050817TCMBANKIN053368TCMBANKIN061092TCMBANKIN061093

Itcmdb Generated

ITX-INGREDIENT-183AAA2F2CF8ITX-INGREDIENT-2AD121BAFC61ITX-INGREDIENT-6D4E62670999ITX-INGREDIENT-A0C954F1EEDDITX-INGREDIENT-C80404A453B3ITX-INGREDIENT-E7C3E72759D0

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3

Mol Wt

298.511312.538

Smiles

C(OC([H])([H])[H])(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C( [H])([H])[H]C([H])([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC( [H])([H])C([H])([H])[H]C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC( [H])([H])[H]CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCC(=O)OCC

37 Flag

C Count

Mol Log P

6.4209000000000076.811000000000008

N Count

O Count

P Count

S Count

Version

v1,v2v2

In Ch Ikey

HPEUJPJOZXNMSJ-UHFFFAOYSA-NMVLVMROFTAUDAG-UHFFFAOYSA-N

Ob Score

16.80316.8031227516.80312317.70435054

Suppress

Tcm Name

川芎木贼麻黄;党参;辽东楤木;羌活白扁豆

Tcm Name2

CHUAN XIONGMU ZEI MA HUANG;DANG SHEN;LIAO DONG CONG MU;QIANG HUO

Mol2 Path

/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/白扁豆/Structure/3D/methyl stearate.mol2/TCM_database/2003_3d_all/2947.mol2/TCM_database/2003_3d_all/5787.mol2

Reference

22, 660, 1450, 1354

Num Hdonors

Tcm Name En

Chuanxiong (WaIIich Ligusticum)Dolichos lablabMongolian Ephedra;Pilose Asiabell;Liaodong Aralia;Incised Notopterygium

Level1 Name

13.补虚药(60-62)

Level2 Name

1.补气药(15-15)

Num H Donors

Drug Likeness

0.2180.243

Num Hacceptors

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

qi-tonifying medicinal

Isomeric Smiles

CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCC(=O)OCC

Molecule Weight

298.57312.534|312.6

Num H Acceptors

Canonical Smiles

CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCC(=O)OCC

Herb Alias Names

ETHYL STEARATE111-61-5Ethyl octadecanoateStearic acid ethyl esterOctadecanoic acid, ethyl esterEthyl n-octadecanoateStearic acid, ethyl esterDicyclohexylammonium sulfateFEMA No. 3490NSC 8919

Molecular Volume

240

Molecular Weight

298.5 g/mol299312.5 g/mol

Molecule Formula

C19H38O2C20H40O2

Molecular Formula

C19H38O2C20H40O2

Molecular Formula

C19H38O2C20H40O2

Num Rotatable Bonds

1617

Link Ingredient Id

2562.0

Num Rotatable Bonds

Molecular Polar Surface Area